(5R,6R,7R)-3-[(2S)-1-hydroxybutan-2-yl]-7,8-dimethyl-4-oxo-2-N-pentyl-6-N-phenyl-2-N,6-N-bis(prop-2-enyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide

C33H47N3O5 — CID 23813760

About (5R,6R,7R)-3-[(2S)-1-hydroxybutan-2-yl]-7,8-dimethyl-4-oxo-2-N-pentyl-6-N-phenyl-2-N,6-N-bis(prop-2-enyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide

(5R,6R,7R)-3-[(2S)-1-hydroxybutan-2-yl]-7,8-dimethyl-4-oxo-2-N-pentyl-6-N-phenyl-2-N,6-N-bis(prop-2-enyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide (PubChem CID 23813760) has the molecular formula C33H47N3O5 and a molecular weight of 565.76 g/mol. Its IUPAC name is (5R,6R,7R)-3-[(2S)-1-hydroxybutan-2-yl]-7,8-dimethyl-4-oxo-2-N-pentyl-6-N-phenyl-2-N,6-N-bis(prop-2-enyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide.

Molecular Properties

• Compound Name: (5R,6R,7R)-3-[(2S)-1-hydroxybutan-2-yl]-7,8-dimethyl-4-oxo-2-N-pentyl-6-N-phenyl-2-N,6-N-bis(prop-2-enyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
• PubChem CID: 23813760
• Molecular Formula: C33H47N3O5
• Molecular Weight: 565.76 g/mol
• Exact Mass: 565.35
• IUPAC Name: (5R,6R,7R)-3-[(2S)-1-hydroxybutan-2-yl]-7,8-dimethyl-4-oxo-2-N-pentyl-6-N-phenyl-2-N,6-N-bis(prop-2-enyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
• SMILES: C=CCN(CCCCC)C(=O)C1N([C@@H](CC)CO)C(=O)[C@@H]2[C@@H](C(=O)N(CC=C)c3ccccc3)[C@]3(C)OC12CC3C
• InChI: InChI=1S/C33H47N3O5/c1-7-11-15-20-34(18-8-2)31(40)28-33-21-23(5)32(6,41-33)26(27(33)30(39)36(28)24(10-4)22-37)29(38)35(19-9-3)25-16-13-12-14-17-25/h8-9,12-14,16-17,23-24,26-28,37H,2-3,7,10-11,15,18-22H2,1,4-6H3/t23?,24-,26-,27-,28?,32+,33?/m0/s1
• InChIKey: PSFIXMJDTXGGJH-UZFNBACNSA-N
• XLogP: 4.19
• TPSA: 90.39 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 14
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	565.76
LogP ≤ 5	4.19
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (5R,6R,7R)-3-[(2S)-1-hydroxybutan-2-yl]-7,8-dimethyl-4-oxo-2-N-pentyl-6-N-phenyl-2-N,6-N-bis(prop-2-enyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide?

The IUPAC name of (5R,6R,7R)-3-[(2S)-1-hydroxybutan-2-yl]-7,8-dimethyl-4-oxo-2-N-pentyl-6-N-phenyl-2-N,6-N-bis(prop-2-enyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide (CID 23813760) is (5R,6R,7R)-3-[(2S)-1-hydroxybutan-2-yl]-7,8-dimethyl-4-oxo-2-N-pentyl-6-N-phenyl-2-N,6-N-bis(prop-2-enyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide.

What is the SMILES notation for (5R,6R,7R)-3-[(2S)-1-hydroxybutan-2-yl]-7,8-dimethyl-4-oxo-2-N-pentyl-6-N-phenyl-2-N,6-N-bis(prop-2-enyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide?

The canonical SMILES for (5R,6R,7R)-3-[(2S)-1-hydroxybutan-2-yl]-7,8-dimethyl-4-oxo-2-N-pentyl-6-N-phenyl-2-N,6-N-bis(prop-2-enyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide is C=CCN(CCCCC)C(=O)C1N([C@@H](CC)CO)C(=O)[C@@H]2[C@@H](C(=O)N(CC=C)c3ccccc3)[C@]3(C)OC12CC3C.

What is the InChIKey of (5R,6R,7R)-3-[(2S)-1-hydroxybutan-2-yl]-7,8-dimethyl-4-oxo-2-N-pentyl-6-N-phenyl-2-N,6-N-bis(prop-2-enyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide?

The InChIKey is PSFIXMJDTXGGJH-UZFNBACNSA-N. The full InChI is InChI=1S/C33H47N3O5/c1-7-11-15-20-34(18-8-2)31(40)28-33-21-23(5)32(6,41-33)26(27(33)30(39)36(28)24(10-4)22-37)29(38)35(19-9-3)25-16-13-12-14-17-25/h8-9,12-14,16-17,23-24,26-28,37H,2-3,7,10-11,15,18-22H2,1,4-6H3/t23?,24-,26-,27-,28?,32+,33?/m0/s1.

What are the key properties of (5R,6R,7R)-3-[(2S)-1-hydroxybutan-2-yl]-7,8-dimethyl-4-oxo-2-N-pentyl-6-N-phenyl-2-N,6-N-bis(prop-2-enyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide?

(5R,6R,7R)-3-[(2S)-1-hydroxybutan-2-yl]-7,8-dimethyl-4-oxo-2-N-pentyl-6-N-phenyl-2-N,6-N-bis(prop-2-enyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide has a molecular weight of 565.76 g/mol, XLogP of 4.19, 14 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5R,6R,7R)-3-[(2S)-1-hydroxybutan-2-yl]-7,8-dimethyl-4-oxo-2-N-pentyl-6-N-phenyl-2-N,6-N-bis(prop-2-enyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide is sourced from PubChem (CID 23813760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).